tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C19H28N6O2 — CID 164925103

IUPACtert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H28N6O2/c1-13-22-16-12-25(18(26)27-19(2,3)4)9-6-15(16)17(23-13)24-10-8-21-14(11-24)5-7-20/h14,21H,5-6,8-12H2,1-4H3/t14-/m0/s1
InChIKeyLVHDZCFGWUWPIE-AWEZNQCLSA-N
MW372.47 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 164925103) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID164925103
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Nametert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H28N6O2/c1-13-22-16-12-25(18(26)27-19(2,3)4)9-6-15(16)17(23-13)24-10-8-21-14(11-24)5-7-20/h14,21H,5-6,8-12H2,1-4H3/t14-/m0/s1
InChIKeyLVHDZCFGWUWPIE-AWEZNQCLSA-N
XLogP1.77
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 164925103) is tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is LVHDZCFGWUWPIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-13-22-16-12-25(18(26)27-19(2,3)4)9-6-15(16)17(23-13)24-10-8-21-14(11-24)5-7-20/h14,21H,5-6,8-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 164925103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).